N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

C31H31N5O2S2 — CID 162674495

IUPACN-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H31N5O2S2/c1-2-39-27-13-6-5-11-24(27)30(37)33-16-8-7-12-25(36-31(38)28-19-32-20-40-28)29-34-18-26(35-29)23-15-14-21-9-3-4-10-22(21)17-23/h3-6,9-11,13-15,17-20,25H,2,7-8,12,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1
InChIKeyUJBQYYTUWOLPJN-VWLOTQADSA-N
MW569.76 g/mol
LogP6.87
Rot. Bonds12

About N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide

N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (PubChem CID 162674495) has the molecular formula C31H31N5O2S2 and a molecular weight of 569.76 g/mol. Its IUPAC name is N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
PubChem CID162674495
Molecular FormulaC31H31N5O2S2
Molecular Weight569.76 g/mol
Exact Mass569.19
IUPAC NameN-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
SMILESCCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C31H31N5O2S2/c1-2-39-27-13-6-5-11-24(27)30(37)33-16-8-7-12-25(36-31(38)28-19-32-20-40-28)29-34-18-26(35-29)23-15-14-21-9-3-4-10-22(21)17-23/h3-6,9-11,13-15,17-20,25H,2,7-8,12,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1
InChIKeyUJBQYYTUWOLPJN-VWLOTQADSA-N
XLogP6.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide (CID 162674495) is N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is CCSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UJBQYYTUWOLPJN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31N5O2S2/c1-2-39-27-13-6-5-11-24(27)30(37)33-16-8-7-12-25(36-31(38)28-19-32-20-40-28)29-34-18-26(35-29)23-15-14-21-9-3-4-10-22(21)17-23/h3-6,9-11,13-15,17-20,25H,2,7-8,12,16H2,1H3,(H,33,37)(H,34,35)(H,36,38)/t25-/m0/s1.
What are the key properties of N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide?
N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide has a molecular weight of 569.76 g/mol, XLogP of 6.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[(2-ethylsulfanylbenzoyl)amino]-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162674495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).